GENERAL INFO

Title: 000179863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -828.773024972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0968 -0.8700 -1.6122 2.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1666 -112.5103 -108.2306 -2.4223 -5.5007 1.2704

JOB |

Energies

Energy Value Units
SCF Done: -828.773144385 Eh
Zero-point correction 0.379892 Eh
Thermal correction to Energy 0.399823 Eh
Thermal correction to Enthalpy 0.400767 Eh
Thermal correction to Gibbs Free Energy 0.331753 Eh
Sum of electronic and zero-point Energies -828.393252 Eh
Sum of electronic and thermal Energies -828.373322 Eh
Sum of electronic and thermal Enthalpies -828.372378 Eh
Sum of electronic and thermal Free Energies -828.441392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1407 -0.8125 1.6113 2.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5554 -111.8302 -108.4976 2.7342 -5.4517 -1.9220

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